Project name: 6ede39764cb34a1 [mutate: MA1A]

Chain sequence(s)	A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	MA1A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0248127 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d7dbf9074aa193e/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -3.0533
• Maximal score value: 1.2139
• Average score: -0.7628
• Total score value: -162.4741

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	A	A	-0.2496	mutated: MA1A
2	G	A	-0.7399
3	S	A	-0.9545
4	S	A	-1.3632
5	H	A	-2.1528
6	H	A	-2.4971
7	H	A	-2.7587
8	H	A	-2.7410
9	H	A	-2.5274
10	H	A	-2.1776
11	S	A	-1.7478
12	S	A	-1.5886
13	G	A	-1.5313
14	E	A	-1.7483
15	N	A	-0.4095
16	L	A	1.1269
17	Y	A	1.2139
18	F	A	0.1155
19	Q	A	-0.8317
20	G	A	-0.6008
21	A	A	-0.3577
22	M	A	0.4679
23	A	A	0.6093
24	V	A	0.0000
25	G	A	0.0000
26	F	A	0.1468
27	L	A	0.0000
28	S	A	-1.2471
29	N	A	-2.1690
30	T	A	-1.0977
31	T	A	-0.9915
32	S	A	-0.7231
33	S	A	-0.8788
34	G	A	-1.5189
35	D	A	-1.9073
36	T	A	-0.9663
37	W	A	0.0000
38	I	A	-0.6937
39	D	A	0.0000
40	G	A	-0.6448
41	Y	A	-0.1945
42	R	A	-1.6454
43	S	A	-1.1277
44	M	A	0.0000
45	N	A	-0.8663
46	A	A	0.0000
47	T	A	-0.6940
48	V	A	0.0000
49	T	A	-1.4017
50	K	A	-2.1893
51	A	A	-1.3838
52	A	A	-0.8937
53	K	A	-1.6298
54	V	A	-1.2361
55	E	A	-2.4881
56	N	A	-2.1725
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-0.9701
60	F	A	0.0000
61	T	A	-0.7678
62	G	A	-1.0714
63	P	A	-1.6292
64	G	A	0.0000
65	S	A	0.0000
66	R	A	-1.2099
67	A	A	0.0000
68	T	A	-0.2855
69	W	A	0.0000
70	P	A	-0.4512
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.8434
74	R	A	-1.4220
75	W	A	-0.1614
76	D	A	-1.1134
77	I	A	-0.5953
78	K	A	-1.8687
79	Q	A	-1.3849
80	Y	A	0.0000
81	G	A	-0.5895
82	F	A	-0.1388
83	V	A	0.0000
84	D	A	-0.4691
85	Y	A	-0.2562
86	N	A	-1.1601
87	F	A	0.0000
88	T	A	0.0000
89	I	A	0.0000
90	V	A	0.0000
91	A	A	0.0000
92	M	A	-0.4526
93	A	A	0.0000
94	T	A	-1.6853
95	I	A	0.0000
96	H	A	-1.5706
97	Q	A	-1.0051
98	V	A	-0.1458
99	P	A	0.0000
100	S	A	-1.0192
101	E	A	-1.9374
102	S	A	-1.0120
103	T	A	0.0000
104	P	A	0.0000
105	L	A	0.0000
106	L	A	0.0000
107	G	A	0.0000
108	A	A	0.0000
109	S	A	0.0000
110	L	A	0.0000
111	R	A	-1.5730
112	G	A	-2.0295
113	N	A	-2.6494
114	K	A	-3.0533
115	R	A	-2.5397
116	T	A	-2.0728
117	K	A	-1.8110
118	L	A	0.0000
119	I	A	0.0000
120	G	A	0.0000
121	L	A	0.0000
122	S	A	0.0000
123	Y	A	0.0000
124	G	A	0.0000
125	A	A	-0.7680
126	G	A	-0.8234
127	G	A	0.0000
128	K	A	-0.6816
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-1.0358
134	D	A	-1.7843
135	G	A	-1.9501
136	T	A	-1.4215
137	K	A	-1.3677
138	T	A	-0.0012
139	V	A	0.9888
140	Q	A	-0.2670
141	G	A	-0.6533
142	G	A	-0.7516
143	T	A	-1.1423
144	W	A	0.0000
145	E	A	-2.6842
146	P	A	-1.9636
147	G	A	-2.1852
148	R	A	-2.6957
149	E	A	-2.7382
150	Y	A	0.0000
151	Q	A	-1.0652
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	-0.2828
156	L	A	0.0000
157	Q	A	-1.4959
158	D	A	-2.1940
159	G	A	0.0000
160	N	A	-1.1073
161	K	A	-0.8367
162	G	A	0.0000
163	F	A	0.0760
164	V	A	0.0000
165	Y	A	-0.3778
166	V	A	0.0000
167	D	A	-1.4749
168	G	A	-0.8077
169	K	A	-1.7373
170	L	A	-0.6879
171	K	A	-0.8202
172	G	A	-1.0319
173	N	A	-1.2735
174	P	A	-0.4836
175	A	A	-0.2187
176	M	A	0.4146
177	L	A	0.0000
178	P	A	-1.0389
179	T	A	-1.4028
180	P	A	-1.5945
181	E	A	-2.5697
182	E	A	-2.4143
183	R	A	0.0000
184	W	A	-0.1177
185	T	A	-0.7522
186	E	A	-1.1138
187	F	A	0.0000
188	S	A	-0.8795
189	H	A	0.0000
190	F	A	0.0000
191	Y	A	0.0000
192	F	A	0.0000
193	G	A	0.0000
194	G	A	0.0000
195	D	A	-1.9093
196	E	A	-2.6428
197	G	A	-1.8934
198	D	A	-1.9570
199	S	A	-1.4634
200	G	A	-1.1627
201	S	A	0.0000
202	D	A	-0.5978
203	A	A	0.0000
204	T	A	-0.7761
205	L	A	0.0000
206	T	A	-1.0464
207	D	A	-0.9328
208	V	A	0.0000
209	F	A	0.5364
210	L	A	0.0000
211	Y	A	-0.0109
212	N	A	-0.5658
213	R	A	-1.8351

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.6867	2.9249
4.5	-0.7424	2.7327
5.0	-0.8085	2.4737
5.5	-0.8693	2.1883
6.0	-0.9094	1.9222
6.5	-0.9222	1.7176
7.0	-0.9147	1.5945
7.5	-0.8983	1.5376
8.0	-0.8778	1.5161
8.5	-0.8531	1.5089
9.0	-0.8234	1.5065